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Ligand

NameCHEMBL411590
Molecular formulaC217H350N56O61S
IUPAC name(2S,3S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-3-hydroxy-2-[[(2S,3S)-3-methyl-2-[[(2S)-1-[(2S)-1-[2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
Molecular weight4751.58
Hydrogen bond acceptor68
Hydrogen bond donor60
XlogP-14.8
SynonymsN/A
Inchi KeyAXLZBIVDKUWDCD-XQWFNMSYSA-N
Inchi IDInChI=1S/C217H350N56O61S/c1-27-113(18)171(208(326)250-139(70-78-167(287)288)191(309)241-128(54-37-41-82-219)182(300)246-136(66-74-160(224)278)188(306)248-138(69-77-166(285)286)190(308)240-129(55-38-42-83-220)183(301)247-137(68-76-165(283)284)189(307)239-127(53-36-40-81-218)181(299)245-135(65-73-159(223)277)187(305)244-134(64-72-158(222)276)180(298)236-118(23)177(295)235-119(24)178(296)252-149(100-161(225)279)202(320)259-150(101-162(226)280)201(319)243-132(58-45-86-232-217(229)230)186(304)253-143(92-108(8)9)195(313)254-144(93-109(10)11)196(314)255-145(94-110(12)13)197(315)260-152(103-170(293)294)204(322)270-176(120(25)275)212(330)269-175(215(333)334)117(22)31-5)265-192(310)140(71-79-168(289)290)251-209(327)172(114(19)28-2)266-193(311)141(80-90-335-26)249-184(302)130(56-39-43-84-221)238-185(303)131(57-44-85-231-216(227)228)242-194(312)142(91-107(6)7)256-199(317)147(98-121-62-63-122-49-32-33-50-123(122)97-121)257-200(318)148(99-124-104-233-126-52-35-34-51-125(124)126)258-198(316)146(95-111(14)15)261-206(324)155-59-46-88-272(155)213(331)153(96-112(16)17)263-203(321)151(102-169(291)292)262-210(328)173(115(20)29-3)267-205(323)154(106-274)264-211(329)174(116(21)30-4)268-207(325)156-60-47-89-273(156)214(332)157-61-48-87-271(157)164(282)105-234-179(297)133-67-75-163(281)237-133/h32-35,49-52,62-63,97,104,107-120,127-157,171-176,233,274-275H,27-31,36-48,53-61,64-96,98-103,105-106,218-221H2,1-26H3,(H2,222,276)(H2,223,277)(H2,224,278)(H2,225,279)(H2,226,280)(H,234,297)(H,235,295)(H,236,298)(H,237,281)(H,238,303)(H,239,307)(H,240,308)(H,241,309)(H,242,312)(H,243,319)(H,244,305)(H,245,299)(H,246,300)(H,247,301)(H,248,306)(H,249,302)(H,250,326)(H,251,327)(H,252,296)(H,253,304)(H,254,313)(H,255,314)(H,256,317)(H,257,318)(H,258,316)(H,259,320)(H,260,315)(H,261,324)(H,262,328)(H,263,321)(H,264,329)(H,265,310)(H,266,311)(H,267,323)(H,268,325)(H,269,330)(H,270,322)(H,283,284)(H,285,286)(H,287,288)(H,289,290)(H,291,292)(H,293,294)(H,333,334)(H4,227,228,231)(H4,229,230,232)/t113-,114-,115-,116-,117-,118-,119-,120+,127-,128-,129-,130-,131-,132-,133-,134-,135-,136-,137-,138-,139-,140-,141-,142-,143-,144-,145-,146-,147-,148-,149-,150-,151-,152-,153-,154-,155-,156-,157-,171-,172-,173-,174-,175-,176-/m0/s1
PubChem CID44388703
ChEMBLCHEMBL411590
IUPHARN/A
BindingDB50158985
DrugBankN/A

Structure

SDF download

2D structure
Lipinski's druglikenessThis ligand has more than 5 hydrogen bond donor.
This ligand has more than 10 hydrogen bond acceptor.
This ligand is heavier than 500 daltons.

Known GPCRs

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Total entries: 2
Page:  / 1 

GLASS IDNameUniProtGeneSpeciesLength
16843Corticotropin-releasing factor receptor 1P35347Crhr1Mus musculus (Mouse)415
16844Corticotropin-releasing factor receptor 2Q60748Crhr2Mus musculus (Mouse)411

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